Molecule card · MolClass #39417
4248335
4248335: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4248335Mitochondrial Fusion · compound_name
- MolClass ID
- 39417
- InChIKey
- YMXNGNZZYVHODW-UHFFFAOYSA-N
- Canonical SMILES
- CCSc4nc(O)c3c(N=C1CC(C)(C)CC(O)=C1C3(c2ccccn2))n4
- Standard InChI
- InChI=1S/C20H22N4O2S/c1-4-27-19-23-17-16(18(26)24-19)15(11-7-5-6-8-21-11)14-12(22-17)9-20(2,3)10-13(14)25/h5-8,15,25H,4,9-10H2,1-3H3,(H,23,24,26)
- Stored Murcko scaffold
- n1cnc2N=C3C(=CCCC3)C(c4ncccc4)c2c1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.091
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4248335